MMsINC Database Search


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MMsINC code: MMs00056383

Type: Neutral
Formula: C₁₀H₇FO₂S

SMILES:

s1c2c(cc1C(OC)=O)c(F)ccc2

InChI:

InChI=1/C10H7FO2S/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h2-5H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.5616 kcal/mol

Physical Properties
Molecular Weight: 210.228 g/mol	logS: -3.71494	SlogP: 2.827	Reactive groups: 0

Topological Properties
Globularity: 0.00699679	Sterimol/B1: 2.37487	Sterimol/B2: 2.37524	Sterimol/B3: 3.73548
Sterimol/B4: 4.4512	Sterimol/L: 13.0002

Surface and Volume Properties
Accessible surface: 383.372	Positive charged surface: 199.508	Negative charged surface: 178.279	Volume: 180.625
Hydrophobic surface: 339.837	Hydrophilic surface: 43.535

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.